tert-butyl 3-(hydrazinecarbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 16222
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: C1CN(CC1C(=O)NN)C(=O)OC(C)(C)C
• Canonical SMILES: NNC(=O)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-4-7(6-13)8(14)12-11/h7H,4-6,11H2,1-3H3,(H,12,14)
• InChIKey: HFMHEXPZANOFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
• Synonyms: 3-Hydrazinocarbonyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 3-Hydrazinocarbonyl-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 411238-88-5
• MDL Number: MFCD03791258
• PubChem SID: 160979529
• PubChem CID: 4621605

CALCULATED PROPERTIES

• Acid pKa: 12.820464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22991021
• LogD (pH = 7.4): -0.22867161
• Log P: -0.22865428
• Molar Refractivity: 59.6217 cm^3
• Polarizability: 23.024021 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H19N3O3

DETAILS

Sigma Aldrich - ADE000050

Other Notes
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